REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1h9s_1_A DATA FIRST_RESID 123 DATA SEQUENCE MQTSARNQWF GTITARDHDD VQQHVDVLLA DGKTRLKVAI TAQSGARLGL DATA SEQUENCE DEGKEVLILL KAPWVGITQD EAVAQNADNQ LPGIISHIER GAEQCEVLMA DATA SEQUENCE LPDGQTLCAT VPVNEATSLQ QGQNVTAYFN ADSVIIAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 123 M HA 0.000 nan 4.480 nan 0.000 0.227 123 M C 0.000 176.300 176.300 -0.000 0.000 1.140 123 M CA 0.000 55.306 55.300 0.010 0.000 0.988 123 M CB 0.000 32.611 32.600 0.019 0.000 1.302 124 Q N 3.169 122.967 119.800 -0.004 0.000 2.421 124 Q HA 0.613 4.952 4.340 -0.002 0.000 0.242 124 Q C -0.794 175.197 176.000 -0.015 0.000 1.024 124 Q CA 0.228 56.026 55.803 -0.009 0.000 0.891 124 Q CB 0.974 29.707 28.738 -0.007 0.000 1.222 124 Q HN 0.411 nan 8.270 nan 0.000 0.483 125 T N -0.767 113.772 114.554 -0.024 0.000 2.883 125 T HA 0.325 4.674 4.350 -0.002 0.000 0.296 125 T C 0.875 175.553 174.700 -0.037 0.000 1.117 125 T CA -0.101 61.981 62.100 -0.030 0.000 1.006 125 T CB 1.328 70.175 68.868 -0.035 0.000 1.191 125 T HN 0.481 nan 8.240 nan 0.000 0.508 126 S N 0.789 116.466 115.700 -0.037 0.000 2.453 126 S HA 0.214 4.683 4.470 -0.002 0.000 0.231 126 S C 1.310 175.875 174.600 -0.059 0.000 1.005 126 S CA 0.136 58.310 58.200 -0.043 0.000 0.949 126 S CB -0.946 62.231 63.200 -0.040 0.000 0.774 126 S HN 1.317 nan 8.310 nan 0.000 0.510 127 A N 2.481 125.260 122.820 -0.069 0.000 2.545 127 A HA 0.267 4.586 4.320 -0.002 0.000 0.253 127 A C 1.349 178.858 177.584 -0.125 0.000 1.074 127 A CA -0.400 51.576 52.037 -0.102 0.000 0.760 127 A CB 0.113 19.038 19.000 -0.126 0.000 1.005 127 A HN 0.345 nan 8.150 nan 0.000 0.506 128 R N 1.557 121.981 120.500 -0.127 0.000 2.235 128 R HA -0.008 4.331 4.340 -0.002 0.000 0.213 128 R C -0.436 175.766 176.300 -0.163 0.000 1.059 128 R CA 0.531 56.564 56.100 -0.110 0.000 0.997 128 R CB -0.121 30.135 30.300 -0.074 0.000 0.884 128 R HN 0.717 nan 8.270 nan 0.000 0.462 129 N N 1.576 120.090 118.700 -0.310 0.000 2.446 129 N HA 0.089 4.827 4.740 -0.002 0.000 0.265 129 N C -0.955 174.093 175.510 -0.770 0.000 0.975 129 N CA -0.119 52.563 53.050 -0.612 0.000 0.928 129 N CB 2.080 40.039 38.487 -0.881 0.000 1.160 129 N HN 0.054 nan 8.380 nan 0.000 0.495 130 Q N 3.014 122.428 119.800 -0.643 0.000 2.294 130 Q HA 0.336 4.674 4.340 -0.002 0.000 0.264 130 Q C -1.688 174.240 176.000 -0.119 0.000 0.992 130 Q CA -0.688 54.896 55.803 -0.365 0.000 0.747 130 Q CB 1.441 30.099 28.738 -0.133 0.000 1.262 130 Q HN 0.417 nan 8.270 nan 0.000 0.452 131 W N 3.808 125.131 121.300 0.037 0.000 2.819 131 W HA 0.390 5.049 4.660 -0.001 0.000 0.337 131 W C -0.578 176.003 176.519 0.103 0.000 1.077 131 W CA -1.621 55.770 57.345 0.077 0.000 1.226 131 W CB 0.914 30.409 29.460 0.059 0.000 1.419 131 W HN 0.576 nan 8.180 nan 0.000 0.502 132 F N 2.067 122.159 119.950 0.237 0.000 2.418 132 F HA 0.659 5.184 4.527 -0.003 0.000 0.341 132 F C 0.506 176.382 175.800 0.126 0.000 1.120 132 F CA 0.704 58.785 58.000 0.136 0.000 1.232 132 F CB 0.756 39.811 39.000 0.091 0.000 1.175 132 F HN 0.307 nan 8.300 nan 0.000 0.569 133 G N 2.292 110.597 108.800 -0.824 0.000 2.623 133 G HA2 0.522 4.480 3.960 -0.002 0.000 0.290 133 G HA3 0.522 4.480 3.960 -0.002 0.000 0.290 133 G C -1.878 172.645 174.900 -0.628 0.000 1.437 133 G CA -0.892 43.925 45.100 -0.473 0.000 0.798 133 G HN 0.651 nan 8.290 nan 0.000 0.488 134 T N 1.398 115.786 114.554 -0.278 0.000 2.824 134 T HA 0.449 4.798 4.350 -0.002 0.000 0.282 134 T C 0.185 174.833 174.700 -0.088 0.000 0.993 134 T CA -0.455 61.540 62.100 -0.174 0.000 0.967 134 T CB 1.396 70.228 68.868 -0.060 0.000 0.960 134 T HN 0.383 nan 8.240 nan 0.000 0.441 135 I N 4.097 124.624 120.570 -0.072 0.000 2.598 135 I HA 0.105 4.273 4.170 -0.002 0.000 0.284 135 I C 1.708 177.814 176.117 -0.019 0.000 1.140 135 I CA 0.456 61.733 61.300 -0.039 0.000 1.420 135 I CB 0.756 38.734 38.000 -0.036 0.000 1.387 135 I HN 0.891 nan 8.210 nan 0.000 0.553 136 T N 1.865 116.413 114.554 -0.009 0.000 3.040 136 T HA 0.608 4.957 4.350 -0.002 0.000 0.266 136 T C 0.272 174.975 174.700 0.005 0.000 1.005 136 T CA -0.021 62.080 62.100 0.001 0.000 0.906 136 T CB 0.533 69.403 68.868 0.003 0.000 1.082 136 T HN 0.731 nan 8.240 nan 0.000 0.531 137 A N 0.872 123.693 122.820 0.002 0.000 2.599 137 A HA 0.810 5.128 4.320 -0.002 0.000 0.294 137 A C -1.337 176.240 177.584 -0.012 0.000 1.055 137 A CA -1.173 50.867 52.037 0.005 0.000 0.683 137 A CB 1.405 20.410 19.000 0.008 0.000 1.278 137 A HN 0.443 nan 8.150 nan 0.000 0.412 138 R N 0.914 121.398 120.500 -0.026 0.000 2.566 138 R HA 0.545 4.884 4.340 -0.002 0.000 0.271 138 R C -1.492 174.707 176.300 -0.169 0.000 1.071 138 R CA -0.213 55.823 56.100 -0.107 0.000 0.915 138 R CB 1.457 31.658 30.300 -0.165 0.000 1.228 138 R HN 0.961 nan 8.270 nan 0.000 0.449 139 D N 0.998 121.299 120.400 -0.165 0.000 2.432 139 D HA 0.178 4.817 4.640 -0.002 0.000 0.258 139 D C -0.230 175.864 176.300 -0.342 0.000 1.146 139 D CA -0.302 53.636 54.000 -0.103 0.000 1.015 139 D CB 0.740 41.548 40.800 0.015 0.000 1.107 139 D HN 0.670 nan 8.370 nan 0.000 0.529 140 H N -0.609 118.472 119.070 0.018 0.000 2.562 140 H HA 0.204 4.759 4.556 -0.002 0.000 0.249 140 H C -0.630 174.703 175.328 0.010 0.000 1.195 140 H CA -0.590 55.464 56.048 0.009 0.000 0.938 140 H CB 0.068 29.834 29.762 0.006 0.000 1.891 140 H HN 0.341 nan 8.280 nan 0.000 0.595 141 D N 0.932 121.370 120.400 0.064 0.000 2.443 141 D HA -0.043 4.596 4.640 -0.002 0.000 0.234 141 D C 1.488 177.808 176.300 0.033 0.000 1.172 141 D CA 0.864 54.893 54.000 0.048 0.000 0.878 141 D CB 0.797 41.623 40.800 0.043 0.000 1.204 141 D HN 0.598 nan 8.370 nan 0.000 0.453 142 D N 0.590 121.007 120.400 0.029 0.000 2.104 142 D HA -0.119 4.520 4.640 -0.002 0.000 0.194 142 D C 1.769 178.072 176.300 0.005 0.000 0.994 142 D CA 1.722 55.734 54.000 0.020 0.000 0.830 142 D CB -0.074 40.736 40.800 0.016 0.000 0.959 142 D HN 0.198 nan 8.370 nan 0.000 0.452 143 V N -1.191 118.721 119.914 -0.004 0.000 3.013 143 V HA 0.221 4.339 4.120 -0.002 0.000 0.238 143 V C 0.789 176.861 176.094 -0.037 0.000 1.161 143 V CA 0.618 62.909 62.300 -0.016 0.000 1.170 143 V CB 1.108 32.925 31.823 -0.010 0.000 0.917 143 V HN 0.566 nan 8.190 nan 0.000 0.478 144 Q N 0.747 120.520 119.800 -0.046 0.000 2.292 144 Q HA 0.445 4.784 4.340 -0.002 0.000 0.270 144 Q C -1.221 174.705 176.000 -0.124 0.000 1.024 144 Q CA -0.310 55.433 55.803 -0.101 0.000 0.768 144 Q CB 1.915 30.586 28.738 -0.112 0.000 1.250 144 Q HN 0.488 nan 8.270 nan 0.000 0.447 145 Q N 1.534 121.231 119.800 -0.171 0.000 2.241 145 Q HA 0.461 4.800 4.340 -0.002 0.000 0.262 145 Q C -1.225 174.608 176.000 -0.278 0.000 1.014 145 Q CA -0.813 54.898 55.803 -0.153 0.000 0.885 145 Q CB 1.785 30.440 28.738 -0.137 0.000 1.311 145 Q HN 0.589 nan 8.270 nan 0.000 0.461 146 H N -0.885 118.142 119.070 -0.072 0.000 2.622 146 H HA 0.578 5.133 4.556 -0.002 0.000 0.363 146 H C -0.976 174.311 175.328 -0.069 0.000 1.151 146 H CA -0.770 55.243 56.048 -0.059 0.000 1.184 146 H CB 1.796 31.532 29.762 -0.043 0.000 1.643 146 H HN 0.395 nan 8.280 nan 0.000 0.531 147 V N -0.759 119.195 119.914 0.067 0.000 2.823 147 V HA 0.527 4.646 4.120 -0.002 0.000 0.312 147 V C -0.658 175.456 176.094 0.033 0.000 1.072 147 V CA -0.989 61.321 62.300 0.017 0.000 0.937 147 V CB 2.328 34.139 31.823 -0.020 0.000 1.013 147 V HN 0.622 nan 8.190 nan 0.000 0.430 148 D N 1.932 122.341 120.400 0.015 0.000 2.177 148 D HA 0.677 5.316 4.640 -0.002 0.000 0.247 148 D C -0.674 175.631 176.300 0.008 0.000 1.063 148 D CA -0.016 53.993 54.000 0.015 0.000 0.867 148 D CB 2.079 42.882 40.800 0.006 0.000 1.168 148 D HN 0.573 nan 8.370 nan 0.000 0.445 149 V N 2.859 122.783 119.914 0.017 0.000 2.483 149 V HA 0.240 4.359 4.120 -0.002 0.000 0.297 149 V C -0.412 175.689 176.094 0.012 0.000 1.027 149 V CA -0.936 61.368 62.300 0.007 0.000 0.855 149 V CB 1.856 33.693 31.823 0.023 0.000 0.995 149 V HN 0.312 nan 8.190 nan 0.000 0.424 150 L N 6.370 127.590 121.223 -0.004 0.000 2.260 150 L HA 0.524 4.863 4.340 -0.002 0.000 0.289 150 L C -0.089 176.790 176.870 0.015 0.000 1.057 150 L CA 0.396 55.240 54.840 0.008 0.000 0.811 150 L CB 0.547 42.614 42.059 0.013 0.000 1.184 150 L HN 0.513 nan 8.230 nan 0.000 0.429 151 L N 4.321 125.559 121.223 0.025 0.000 2.470 151 L HA 0.273 4.612 4.340 -0.002 0.000 0.243 151 L C 1.813 178.752 176.870 0.116 0.000 1.227 151 L CA 0.028 54.900 54.840 0.052 0.000 0.824 151 L CB 0.159 42.203 42.059 -0.025 0.000 1.175 151 L HN 0.806 nan 8.230 nan 0.000 0.503 152 A N 0.622 123.561 122.820 0.197 0.000 2.024 152 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 152 A C 1.523 179.156 177.584 0.081 0.000 1.164 152 A CA 1.761 53.932 52.037 0.223 0.000 0.643 152 A CB -0.774 18.338 19.000 0.187 0.000 0.806 152 A HN 0.925 nan 8.150 nan 0.000 0.451 153 D N -1.585 118.830 120.400 0.024 0.000 2.363 153 D HA 0.212 4.851 4.640 -0.002 0.000 0.226 153 D C 1.205 177.510 176.300 0.008 0.000 1.020 153 D CA 0.774 54.772 54.000 -0.004 0.000 0.892 153 D CB -1.019 39.757 40.800 -0.040 0.000 0.900 153 D HN 0.698 nan 8.370 nan 0.000 0.531 154 G N 0.452 109.271 108.800 0.032 0.000 2.212 154 G HA2 -0.409 3.549 3.960 -0.002 0.000 0.267 154 G HA3 -0.409 3.549 3.960 -0.002 0.000 0.267 154 G C 0.971 175.878 174.900 0.012 0.000 1.002 154 G CA 1.084 46.203 45.100 0.031 0.000 0.729 154 G HN 0.526 nan 8.290 nan 0.000 0.517 155 K N -1.712 118.687 120.400 -0.001 0.000 2.567 155 K HA 0.120 4.439 4.320 -0.002 0.000 0.199 155 K C 0.708 177.297 176.600 -0.018 0.000 1.412 155 K CA 0.511 56.792 56.287 -0.010 0.000 1.020 155 K CB 0.506 32.996 32.500 -0.017 0.000 1.487 155 K HN 0.189 nan 8.250 nan 0.000 0.531 156 T N 2.958 117.494 114.554 -0.031 0.000 2.814 156 T HA 0.232 4.581 4.350 -0.002 0.000 0.297 156 T C -0.286 174.403 174.700 -0.018 0.000 0.956 156 T CA 0.102 62.178 62.100 -0.040 0.000 1.123 156 T CB 0.593 69.408 68.868 -0.087 0.000 0.902 156 T HN 0.049 nan 8.240 nan 0.000 0.528 157 R N 2.944 123.438 120.500 -0.010 0.000 2.437 157 R HA 0.574 4.912 4.340 -0.002 0.000 0.310 157 R C -0.600 175.710 176.300 0.016 0.000 0.955 157 R CA -0.677 55.425 56.100 0.004 0.000 0.851 157 R CB 1.452 31.750 30.300 -0.004 0.000 1.161 157 R HN 0.494 nan 8.270 nan 0.000 0.446 158 L N 1.838 123.090 121.223 0.049 0.000 2.313 158 L HA 0.578 4.917 4.340 -0.002 0.000 0.268 158 L C -0.284 176.618 176.870 0.053 0.000 1.010 158 L CA -1.168 53.718 54.840 0.076 0.000 0.814 158 L CB 1.531 43.708 42.059 0.197 0.000 1.304 158 L HN 0.289 nan 8.230 nan 0.000 0.441 159 K N 0.779 121.206 120.400 0.045 0.000 2.244 159 K HA 0.678 4.997 4.320 -0.002 0.000 0.260 159 K C -1.500 175.166 176.600 0.109 0.000 0.951 159 K CA -0.386 55.935 56.287 0.057 0.000 0.826 159 K CB 1.725 34.231 32.500 0.010 0.000 1.108 159 K HN 0.319 nan 8.250 nan 0.000 0.433 160 V N 2.535 122.521 119.914 0.119 0.000 2.760 160 V HA 0.745 4.864 4.120 -0.002 0.000 0.309 160 V C -0.824 175.288 176.094 0.029 0.000 1.077 160 V CA -1.122 61.228 62.300 0.084 0.000 0.910 160 V CB 1.819 33.667 31.823 0.042 0.000 1.008 160 V HN 0.918 nan 8.190 nan 0.000 0.424 161 A N 5.886 128.659 122.820 -0.078 0.000 2.305 161 A HA 0.950 5.269 4.320 -0.002 0.000 0.322 161 A C -0.564 176.878 177.584 -0.237 0.000 1.187 161 A CA -0.454 51.367 52.037 -0.361 0.000 0.825 161 A CB 0.796 19.548 19.000 -0.414 0.000 1.164 161 A HN 0.977 nan 8.150 nan 0.000 0.498 162 I N -0.459 119.968 120.570 -0.238 0.000 3.095 162 I HA 0.666 4.834 4.170 -0.002 0.000 0.310 162 I C 0.081 176.111 176.117 -0.144 0.000 1.196 162 I CA -0.487 60.721 61.300 -0.153 0.000 0.985 162 I CB 1.159 39.093 38.000 -0.109 0.000 1.250 162 I HN 0.675 nan 8.210 nan 0.000 0.446 163 T N 0.341 114.835 114.554 -0.100 0.000 2.856 163 T HA 0.454 4.802 4.350 -0.002 0.000 0.306 163 T C 1.312 175.971 174.700 -0.069 0.000 1.062 163 T CA 0.193 62.246 62.100 -0.078 0.000 1.083 163 T CB 1.076 69.912 68.868 -0.053 0.000 0.984 163 T HN 0.967 nan 8.240 nan 0.000 0.542 164 A N 0.782 123.570 122.820 -0.053 0.000 1.908 164 A HA -0.139 4.179 4.320 -0.002 0.000 0.218 164 A C 2.450 180.019 177.584 -0.025 0.000 1.181 164 A CA 1.973 53.987 52.037 -0.038 0.000 0.627 164 A CB -1.205 17.785 19.000 -0.016 0.000 0.818 164 A HN 0.982 nan 8.150 nan 0.000 0.445 165 Q N -0.343 119.444 119.800 -0.022 0.000 2.096 165 Q HA -0.158 4.180 4.340 -0.002 0.000 0.204 165 Q C 2.271 178.259 176.000 -0.019 0.000 0.982 165 Q CA 2.045 57.839 55.803 -0.015 0.000 0.850 165 Q CB -0.154 28.576 28.738 -0.014 0.000 0.901 165 Q HN 0.620 nan 8.270 nan 0.000 0.422 166 S N -0.589 115.093 115.700 -0.030 0.000 2.387 166 S HA -0.066 4.403 4.470 -0.002 0.000 0.226 166 S C 1.744 176.323 174.600 -0.035 0.000 1.026 166 S CA 0.844 59.024 58.200 -0.033 0.000 0.972 166 S CB -0.460 62.714 63.200 -0.043 0.000 0.814 166 S HN 0.681 nan 8.310 nan 0.000 0.477 167 G N 1.325 110.098 108.800 -0.045 0.000 2.440 167 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.218 167 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.218 167 G C 1.498 176.383 174.900 -0.025 0.000 1.154 167 G CA 0.990 46.060 45.100 -0.050 0.000 0.767 167 G HN 0.571 nan 8.290 nan 0.000 0.552 168 A N 0.451 123.266 122.820 -0.009 0.000 1.898 168 A HA 0.133 4.452 4.320 -0.002 0.000 0.214 168 A C 2.295 179.881 177.584 0.003 0.000 1.183 168 A CA 1.616 53.658 52.037 0.009 0.000 0.622 168 A CB -0.424 18.587 19.000 0.018 0.000 0.824 168 A HN 0.338 nan 8.150 nan 0.000 0.444 169 R N -0.793 119.705 120.500 -0.004 0.000 2.083 169 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 169 R C 1.471 177.768 176.300 -0.005 0.000 1.137 169 R CA 1.734 57.831 56.100 -0.004 0.000 0.951 169 R CB -0.347 29.948 30.300 -0.008 0.000 0.851 169 R HN 0.378 nan 8.270 nan 0.000 0.434 170 L N 0.059 121.275 121.223 -0.011 0.000 2.492 170 L HA 0.210 4.549 4.340 -0.002 0.000 0.223 170 L C 0.994 177.859 176.870 -0.008 0.000 1.132 170 L CA 1.290 56.123 54.840 -0.012 0.000 0.850 170 L CB -0.000 42.046 42.059 -0.021 0.000 0.966 170 L HN 0.542 nan 8.230 nan 0.000 0.454 171 G N 0.388 109.186 108.800 -0.004 0.000 2.298 171 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.287 171 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.287 171 G C 0.305 175.203 174.900 -0.003 0.000 1.075 171 G CA -0.056 45.046 45.100 0.003 0.000 0.960 171 G HN 0.267 nan 8.290 nan 0.000 0.502 172 L N 0.786 122.000 121.223 -0.014 0.000 2.437 172 L HA 0.248 4.587 4.340 -0.002 0.000 0.243 172 L C 0.088 176.945 176.870 -0.022 0.000 1.346 172 L CA -0.295 54.529 54.840 -0.027 0.000 1.233 172 L CB -0.297 41.736 42.059 -0.044 0.000 1.436 172 L HN 0.179 nan 8.230 nan 0.000 0.416 173 D N 0.299 120.698 120.400 -0.002 0.000 2.384 173 D HA 0.240 4.879 4.640 -0.002 0.000 0.250 173 D C 0.088 176.393 176.300 0.009 0.000 1.029 173 D CA -0.666 53.344 54.000 0.016 0.000 0.990 173 D CB 1.088 41.909 40.800 0.035 0.000 1.175 173 D HN 0.129 nan 8.370 nan 0.000 0.532 174 E N -0.439 119.772 120.200 0.019 0.000 2.529 174 E HA 0.312 4.660 4.350 -0.002 0.000 0.259 174 E C 1.129 177.736 176.600 0.012 0.000 0.966 174 E CA 1.063 57.471 56.400 0.014 0.000 0.937 174 E CB 0.112 29.825 29.700 0.022 0.000 0.923 174 E HN 0.688 nan 8.360 nan 0.000 0.468 175 G N 2.311 111.115 108.800 0.007 0.000 2.217 175 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.246 175 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.246 175 G C 0.303 175.205 174.900 0.004 0.000 0.990 175 G CA 0.277 45.384 45.100 0.012 0.000 0.627 175 G HN 0.445 nan 8.290 nan 0.000 0.522 176 K N 2.191 122.585 120.400 -0.010 0.000 2.383 176 K HA 0.460 4.778 4.320 -0.002 0.000 0.286 176 K C 0.405 176.970 176.600 -0.059 0.000 1.051 176 K CA 0.018 56.294 56.287 -0.019 0.000 0.974 176 K CB 0.176 32.664 32.500 -0.021 0.000 0.968 176 K HN 0.449 nan 8.250 nan 0.000 0.475 177 E N 2.799 122.968 120.200 -0.052 0.000 2.283 177 E HA 0.318 4.667 4.350 -0.002 0.000 0.278 177 E C -0.420 176.086 176.600 -0.158 0.000 1.027 177 E CA -0.644 55.666 56.400 -0.149 0.000 0.843 177 E CB 1.092 30.809 29.700 0.028 0.000 1.062 177 E HN 0.508 nan 8.360 nan 0.000 0.401 178 V N 0.021 119.756 119.914 -0.299 0.000 3.181 178 V HA 0.582 4.700 4.120 -0.002 0.000 0.307 178 V C -1.229 174.770 176.094 -0.158 0.000 1.310 178 V CA -1.164 61.041 62.300 -0.158 0.000 1.067 178 V CB 1.410 33.163 31.823 -0.116 0.000 1.081 178 V HN 0.489 nan 8.190 nan 0.000 0.453 179 L N 1.656 122.849 121.223 -0.049 0.000 2.346 179 L HA 0.610 4.949 4.340 -0.002 0.000 0.276 179 L C -0.989 175.874 176.870 -0.012 0.000 1.006 179 L CA -0.730 54.112 54.840 0.004 0.000 0.817 179 L CB 1.914 43.995 42.059 0.037 0.000 1.272 179 L HN 0.470 nan 8.230 nan 0.000 0.421 180 I N 4.456 125.037 120.570 0.018 0.000 2.331 180 I HA 0.352 4.520 4.170 -0.002 0.000 0.292 180 I C -0.133 175.898 176.117 -0.144 0.000 0.998 180 I CA -0.313 60.978 61.300 -0.014 0.000 1.267 180 I CB 1.399 39.470 38.000 0.117 0.000 1.386 180 I HN 0.418 nan 8.210 nan 0.000 0.476 181 L N 7.234 128.359 121.223 -0.165 0.000 2.305 181 L HA 0.480 4.818 4.340 -0.002 0.000 0.284 181 L C -0.733 175.984 176.870 -0.256 0.000 1.013 181 L CA -0.723 53.989 54.840 -0.213 0.000 0.819 181 L CB 1.895 43.881 42.059 -0.122 0.000 1.227 181 L HN 0.337 nan 8.230 nan 0.000 0.417 182 L N 4.744 125.742 121.223 -0.375 0.000 2.415 182 L HA 0.388 4.727 4.340 -0.002 0.000 0.268 182 L C -0.196 176.543 176.870 -0.218 0.000 0.984 182 L CA -0.267 54.355 54.840 -0.362 0.000 0.853 182 L CB 1.319 42.955 42.059 -0.705 0.000 1.215 182 L HN 0.431 nan 8.230 nan 0.000 0.419 183 K N 3.081 123.495 120.400 0.025 0.000 2.382 183 K HA 0.313 4.631 4.320 -0.002 0.000 0.275 183 K C 1.229 177.798 176.600 -0.052 0.000 1.009 183 K CA 0.674 56.964 56.287 0.006 0.000 0.970 183 K CB 1.474 34.015 32.500 0.069 0.000 0.934 183 K HN 0.840 nan 8.250 nan 0.000 0.479 184 A N 6.102 128.857 122.820 -0.110 0.000 1.903 184 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 184 A C -0.875 176.635 177.584 -0.124 0.000 1.191 184 A CA 1.322 53.295 52.037 -0.106 0.000 0.638 184 A CB -1.322 17.623 19.000 -0.091 0.000 0.823 184 A HN 0.735 nan 8.150 nan 0.000 0.451 185 P HA -0.077 nan 4.420 nan 0.000 0.234 185 P C 0.534 177.659 177.300 -0.292 0.000 1.167 185 P CA 0.679 63.609 63.100 -0.283 0.000 0.763 185 P CB -0.202 31.258 31.700 -0.401 0.000 0.835 186 W N -0.876 120.366 121.300 -0.096 0.000 3.139 186 W HA 0.086 4.745 4.660 -0.002 0.000 0.260 186 W C 0.035 176.502 176.519 -0.087 0.000 1.312 186 W CA -0.236 57.059 57.345 -0.083 0.000 1.606 186 W CB 0.335 29.733 29.460 -0.104 0.000 1.118 186 W HN -0.360 nan 8.180 nan 0.000 0.675 187 V N 1.235 121.199 119.914 0.084 0.000 2.383 187 V HA 0.532 4.651 4.120 -0.002 0.000 0.275 187 V C 0.742 176.757 176.094 -0.131 0.000 1.036 187 V CA -0.687 61.617 62.300 0.007 0.000 0.889 187 V CB 0.399 32.221 31.823 -0.001 0.000 0.985 187 V HN 0.020 nan 8.190 nan 0.000 0.459 188 G N 4.995 113.531 108.800 -0.441 0.000 2.437 188 G HA2 0.676 4.635 3.960 -0.002 0.000 0.319 188 G HA3 0.676 4.635 3.960 -0.002 0.000 0.319 188 G C -0.827 173.837 174.900 -0.392 0.000 1.158 188 G CA -0.501 44.201 45.100 -0.662 0.000 0.899 188 G HN 0.453 nan 8.290 nan 0.000 0.502 189 I N 0.518 121.089 120.570 0.003 0.000 2.498 189 I HA 0.517 4.686 4.170 -0.002 0.000 0.290 189 I C 0.055 176.349 176.117 0.296 0.000 1.032 189 I CA -0.349 61.048 61.300 0.161 0.000 1.073 189 I CB 1.527 39.582 38.000 0.091 0.000 1.251 189 I HN 0.516 nan 8.210 nan 0.000 0.426 190 T N 4.178 118.915 114.554 0.305 0.000 2.841 190 T HA 0.412 4.761 4.350 -0.002 0.000 0.296 190 T C -0.072 174.691 174.700 0.104 0.000 1.166 190 T CA -0.182 62.033 62.100 0.191 0.000 1.007 190 T CB 1.910 70.856 68.868 0.130 0.000 1.253 190 T HN 0.653 nan 8.240 nan 0.000 0.511 191 Q N 0.484 120.318 119.800 0.058 0.000 2.189 191 Q HA 0.204 4.543 4.340 -0.002 0.000 0.223 191 Q C -0.816 175.190 176.000 0.010 0.000 0.828 191 Q CA -0.154 55.670 55.803 0.036 0.000 0.967 191 Q CB 0.774 29.532 28.738 0.032 0.000 1.139 191 Q HN 0.593 nan 8.270 nan 0.000 0.497 192 D N 0.624 121.020 120.400 -0.007 0.000 2.295 192 D HA 0.151 4.789 4.640 -0.002 0.000 0.248 192 D C 1.165 177.434 176.300 -0.052 0.000 1.154 192 D CA 0.369 54.350 54.000 -0.030 0.000 0.857 192 D CB 1.219 41.995 40.800 -0.041 0.000 1.117 192 D HN 0.212 nan 8.370 nan 0.000 0.468 193 E N 3.017 123.192 120.200 -0.040 0.000 2.077 193 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 193 E C 1.948 178.508 176.600 -0.067 0.000 0.989 193 E CA 1.570 57.943 56.400 -0.045 0.000 0.800 193 E CB -0.859 28.823 29.700 -0.031 0.000 0.746 193 E HN 0.639 nan 8.360 nan 0.000 0.452 194 A N 0.362 123.142 122.820 -0.066 0.000 1.877 194 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 194 A C 2.744 180.257 177.584 -0.117 0.000 1.186 194 A CA 1.850 53.842 52.037 -0.075 0.000 0.620 194 A CB -0.634 18.331 19.000 -0.058 0.000 0.822 194 A HN 0.468 nan 8.150 nan 0.000 0.443 195 V N -0.060 119.762 119.914 -0.154 0.000 2.287 195 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 195 V C 3.061 178.932 176.094 -0.372 0.000 1.053 195 V CA 2.107 64.243 62.300 -0.273 0.000 1.027 195 V CB -1.279 30.349 31.823 -0.325 0.000 0.646 195 V HN 0.628 nan 8.190 nan 0.000 0.447 196 A N -1.157 121.495 122.820 -0.280 0.000 1.902 196 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 196 A C 2.184 179.682 177.584 -0.145 0.000 1.181 196 A CA 1.888 53.795 52.037 -0.217 0.000 0.623 196 A CB -0.481 18.465 19.000 -0.091 0.000 0.818 196 A HN 0.610 nan 8.150 nan 0.000 0.443 197 Q N -0.555 119.177 119.800 -0.114 0.000 2.167 197 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 197 Q C 1.585 177.532 176.000 -0.088 0.000 0.970 197 Q CA 1.318 57.070 55.803 -0.084 0.000 0.855 197 Q CB -0.131 28.568 28.738 -0.065 0.000 0.911 197 Q HN 0.614 nan 8.270 nan 0.000 0.438 198 N N 0.406 119.043 118.700 -0.105 0.000 2.331 198 N HA -0.017 4.722 4.740 -0.002 0.000 0.180 198 N C 0.071 175.533 175.510 -0.079 0.000 1.019 198 N CA 0.695 53.693 53.050 -0.088 0.000 0.881 198 N CB -0.151 38.283 38.487 -0.090 0.000 0.972 198 N HN 0.159 nan 8.380 nan 0.000 0.435 199 A N 0.676 123.435 122.820 -0.102 0.000 2.366 199 A HA 0.113 4.431 4.320 -0.002 0.000 0.249 199 A C 0.813 178.359 177.584 -0.063 0.000 1.084 199 A CA -0.310 51.703 52.037 -0.041 0.000 0.794 199 A CB 0.347 19.364 19.000 0.028 0.000 1.034 199 A HN 0.052 nan 8.150 nan 0.000 0.491 200 D N 0.277 120.639 120.400 -0.062 0.000 2.178 200 D HA -0.046 4.593 4.640 -0.002 0.000 0.201 200 D C -0.059 176.138 176.300 -0.171 0.000 0.980 200 D CA 1.422 55.364 54.000 -0.096 0.000 0.842 200 D CB 0.029 40.791 40.800 -0.062 0.000 0.948 200 D HN 0.539 nan 8.370 nan 0.000 0.472 201 N N 0.916 119.431 118.700 -0.309 0.000 2.260 201 N HA 0.181 4.920 4.740 -0.002 0.000 0.293 201 N C -1.055 174.219 175.510 -0.394 0.000 1.058 201 N CA -0.483 52.277 53.050 -0.482 0.000 0.824 201 N CB 2.577 40.388 38.487 -1.126 0.000 1.551 201 N HN -0.050 nan 8.380 nan 0.000 0.475 202 Q N 1.380 121.062 119.800 -0.197 0.000 2.289 202 Q HA 0.473 4.811 4.340 -0.002 0.000 0.270 202 Q C -1.570 174.439 176.000 0.015 0.000 1.038 202 Q CA -0.588 55.195 55.803 -0.033 0.000 0.812 202 Q CB 1.931 30.667 28.738 -0.003 0.000 1.300 202 Q HN 0.518 nan 8.270 nan 0.000 0.427 203 L N 2.792 124.076 121.223 0.100 0.000 2.377 203 L HA 0.467 4.805 4.340 -0.002 0.000 0.270 203 L C -2.468 174.457 176.870 0.091 0.000 0.991 203 L CA -1.894 53.000 54.840 0.090 0.000 0.851 203 L CB 2.082 44.223 42.059 0.137 0.000 1.218 203 L HN 0.327 nan 8.230 nan 0.000 0.420 204 P HA 0.396 nan 4.420 nan 0.000 0.271 204 P C -0.029 177.300 177.300 0.049 0.000 1.218 204 P CA -0.092 63.039 63.100 0.052 0.000 0.780 204 P CB 1.431 33.148 31.700 0.029 0.000 0.901 205 G N 1.007 109.839 108.800 0.054 0.000 2.554 205 G HA2 0.611 4.570 3.960 -0.002 0.000 0.306 205 G HA3 0.611 4.570 3.960 -0.002 0.000 0.306 205 G C -1.887 173.042 174.900 0.049 0.000 1.320 205 G CA -0.626 44.504 45.100 0.049 0.000 0.800 205 G HN 0.388 nan 8.290 nan 0.000 0.481 206 I N 0.730 121.328 120.570 0.047 0.000 2.465 206 I HA 0.368 4.537 4.170 -0.002 0.000 0.291 206 I C -0.099 176.049 176.117 0.051 0.000 1.014 206 I CA -0.761 60.565 61.300 0.044 0.000 1.093 206 I CB 2.205 40.226 38.000 0.036 0.000 1.267 206 I HN 0.279 nan 8.210 nan 0.000 0.431 207 I N 4.786 125.386 120.570 0.049 0.000 2.662 207 I HA -0.060 4.109 4.170 -0.002 0.000 0.285 207 I C 1.327 177.480 176.117 0.060 0.000 1.161 207 I CA 0.494 61.825 61.300 0.053 0.000 1.415 207 I CB 0.840 38.863 38.000 0.039 0.000 1.385 207 I HN 0.753 nan 8.210 nan 0.000 0.552 208 S N 4.034 119.782 115.700 0.081 0.000 2.503 208 S HA 0.081 4.550 4.470 -0.002 0.000 0.215 208 S C 0.226 174.928 174.600 0.171 0.000 1.003 208 S CA -0.005 58.254 58.200 0.098 0.000 0.910 208 S CB 0.046 63.298 63.200 0.087 0.000 0.790 208 S HN 0.802 nan 8.310 nan 0.000 0.514 209 H N -0.782 118.301 119.070 0.022 0.000 3.094 209 H HA 0.611 5.166 4.556 -0.003 0.000 0.335 209 H C -2.083 173.255 175.328 0.016 0.000 1.254 209 H CA -0.769 55.290 56.048 0.017 0.000 1.240 209 H CB 0.913 30.684 29.762 0.016 0.000 1.936 209 H HN 0.185 nan 8.280 nan 0.000 0.536 210 I N 2.946 123.129 120.570 -0.646 0.000 2.582 210 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 210 I C -0.728 175.042 176.117 -0.579 0.000 1.066 210 I CA -0.640 60.415 61.300 -0.409 0.000 1.053 210 I CB 2.233 40.112 38.000 -0.201 0.000 1.241 210 I HN 0.539 nan 8.210 nan 0.000 0.421 211 E N 6.707 126.748 120.200 -0.266 0.000 2.145 211 E HA 0.377 4.725 4.350 -0.002 0.000 0.262 211 E C -0.909 175.646 176.600 -0.074 0.000 0.883 211 E CA -0.761 55.562 56.400 -0.128 0.000 0.748 211 E CB 1.128 30.835 29.700 0.012 0.000 1.140 211 E HN 0.474 nan 8.360 nan 0.000 0.417 212 R N 2.526 122.988 120.500 -0.064 0.000 2.390 212 R HA 0.422 4.761 4.340 -0.002 0.000 0.291 212 R C 0.207 176.492 176.300 -0.026 0.000 1.070 212 R CA -0.265 55.810 56.100 -0.042 0.000 1.014 212 R CB 1.580 31.856 30.300 -0.039 0.000 1.007 212 R HN 0.515 nan 8.270 nan 0.000 0.466 213 G N -0.063 108.723 108.800 -0.023 0.000 2.788 213 G HA2 0.431 4.390 3.960 -0.002 0.000 0.293 213 G HA3 0.431 4.390 3.960 -0.002 0.000 0.293 213 G C 0.365 175.255 174.900 -0.018 0.000 1.305 213 G CA -0.263 44.826 45.100 -0.018 0.000 1.005 213 G HN 0.540 nan 8.290 nan 0.000 0.496 214 A N -1.067 121.744 122.820 -0.016 0.000 2.015 214 A HA 0.126 4.445 4.320 -0.002 0.000 0.219 214 A C 1.668 179.242 177.584 -0.017 0.000 1.163 214 A CA 1.974 54.002 52.037 -0.015 0.000 0.646 214 A CB -0.154 18.838 19.000 -0.013 0.000 0.806 214 A HN 0.661 nan 8.150 nan 0.000 0.448 215 E N -2.349 117.838 120.200 -0.021 0.000 2.467 215 E HA 0.108 4.456 4.350 -0.002 0.000 0.213 215 E C -0.179 176.405 176.600 -0.028 0.000 0.823 215 E CA -0.041 56.345 56.400 -0.024 0.000 1.233 215 E CB 0.425 30.109 29.700 -0.026 0.000 1.233 215 E HN 0.396 nan 8.360 nan 0.000 0.585 216 Q N -0.218 119.564 119.800 -0.030 0.000 2.484 216 Q HA 0.471 4.810 4.340 -0.002 0.000 0.285 216 Q C -1.005 174.976 176.000 -0.032 0.000 1.097 216 Q CA -0.530 55.252 55.803 -0.035 0.000 0.802 216 Q CB 2.515 31.227 28.738 -0.044 0.000 1.444 216 Q HN 0.069 nan 8.270 nan 0.000 0.429 217 C N 0.586 119.866 119.300 -0.034 0.000 2.498 217 C HA 0.426 4.884 4.460 -0.002 0.000 0.316 217 C C 0.009 174.980 174.990 -0.033 0.000 1.209 217 C CA -0.634 58.364 59.018 -0.034 0.000 1.518 217 C CB 1.662 29.381 27.740 -0.036 0.000 2.147 217 C HN 0.842 nan 8.230 nan 0.000 0.483 218 E N 1.668 121.850 120.200 -0.030 0.000 2.167 218 E HA 0.540 4.889 4.350 -0.002 0.000 0.284 218 E C -1.262 175.328 176.600 -0.016 0.000 1.016 218 E CA -0.177 56.214 56.400 -0.014 0.000 0.817 218 E CB 0.769 30.474 29.700 0.009 0.000 1.080 218 E HN 0.529 nan 8.360 nan 0.000 0.397 219 V N 6.655 126.567 119.914 -0.002 0.000 2.378 219 V HA 0.304 4.423 4.120 -0.002 0.000 0.288 219 V C -0.136 175.983 176.094 0.042 0.000 1.016 219 V CA -0.725 61.580 62.300 0.008 0.000 0.840 219 V CB 1.066 32.894 31.823 0.008 0.000 0.994 219 V HN 0.669 nan 8.190 nan 0.000 0.431 220 L N 5.413 126.677 121.223 0.070 0.000 2.309 220 L HA 0.676 5.014 4.340 -0.002 0.000 0.282 220 L C -0.245 176.679 176.870 0.090 0.000 1.036 220 L CA -0.262 54.633 54.840 0.093 0.000 0.806 220 L CB 1.640 43.773 42.059 0.125 0.000 1.220 220 L HN 0.578 nan 8.230 nan 0.000 0.429 221 M N 2.612 122.268 119.600 0.093 0.000 2.326 221 M HA 0.588 5.066 4.480 -0.002 0.000 0.306 221 M C -0.729 175.622 176.300 0.084 0.000 1.054 221 M CA -0.516 54.836 55.300 0.087 0.000 0.922 221 M CB 2.104 34.760 32.600 0.094 0.000 1.632 221 M HN 0.721 nan 8.290 nan 0.000 0.436 222 A N 5.538 128.399 122.820 0.067 0.000 2.401 222 A HA 0.624 4.943 4.320 -0.002 0.000 0.259 222 A C -0.975 176.635 177.584 0.045 0.000 1.103 222 A CA -0.276 51.794 52.037 0.054 0.000 0.789 222 A CB 0.221 19.246 19.000 0.043 0.000 1.035 222 A HN 0.919 nan 8.150 nan 0.000 0.491 223 L N 2.617 123.859 121.223 0.033 0.000 2.303 223 L HA 0.458 4.797 4.340 -0.002 0.000 0.266 223 L C -2.125 174.739 176.870 -0.011 0.000 1.011 223 L CA -2.338 52.504 54.840 0.003 0.000 0.818 223 L CB 1.907 43.950 42.059 -0.026 0.000 1.326 223 L HN 0.443 nan 8.230 nan 0.000 0.435 224 P HA 0.020 nan 4.420 nan 0.000 0.269 224 P C -1.094 176.188 177.300 -0.029 0.000 1.217 224 P CA 0.135 63.219 63.100 -0.025 0.000 0.783 224 P CB 0.231 31.910 31.700 -0.035 0.000 0.898 225 D N 1.195 121.584 120.400 -0.018 0.000 2.705 225 D HA -0.144 4.494 4.640 -0.002 0.000 0.240 225 D C 1.026 177.321 176.300 -0.007 0.000 1.137 225 D CA 1.790 55.781 54.000 -0.015 0.000 0.677 225 D CB -1.811 38.976 40.800 -0.022 0.000 1.049 225 D HN 0.834 nan 8.370 nan 0.000 0.427 226 G N 0.014 108.815 108.800 0.002 0.000 2.269 226 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.277 226 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.277 226 G C 0.312 175.227 174.900 0.024 0.000 1.008 226 G CA 1.040 46.147 45.100 0.012 0.000 0.774 226 G HN 0.569 nan 8.290 nan 0.000 0.511 227 Q N -0.625 119.188 119.800 0.023 0.000 2.205 227 Q HA 0.664 5.003 4.340 -0.002 0.000 0.249 227 Q C -0.347 175.697 176.000 0.073 0.000 0.948 227 Q CA -0.238 55.597 55.803 0.053 0.000 0.895 227 Q CB 1.454 30.206 28.738 0.025 0.000 1.249 227 Q HN 0.169 nan 8.270 nan 0.000 0.458 228 T N 1.588 116.213 114.554 0.118 0.000 2.890 228 T HA 0.383 4.732 4.350 -0.002 0.000 0.295 228 T C -0.981 173.830 174.700 0.185 0.000 0.993 228 T CA -0.590 61.583 62.100 0.121 0.000 0.979 228 T CB 0.613 69.536 68.868 0.092 0.000 0.967 228 T HN 0.416 nan 8.240 nan 0.000 0.441 229 L N 3.084 124.424 121.223 0.194 0.000 2.350 229 L HA 0.759 5.098 4.340 -0.002 0.000 0.275 229 L C -0.379 176.573 176.870 0.138 0.000 1.099 229 L CA -0.485 54.503 54.840 0.247 0.000 0.808 229 L CB 0.664 42.891 42.059 0.280 0.000 1.149 229 L HN 0.797 nan 8.230 nan 0.000 0.442 230 C N 5.222 124.572 119.300 0.083 0.000 2.345 230 C HA 0.902 5.361 4.460 -0.002 0.000 0.323 230 C C 0.124 175.118 174.990 0.006 0.000 1.276 230 C CA -0.230 58.811 59.018 0.038 0.000 1.543 230 C CB 0.182 27.928 27.740 0.009 0.000 2.211 230 C HN 0.971 nan 8.230 nan 0.000 0.493 231 A N 4.325 127.150 122.820 0.009 0.000 2.365 231 A HA 0.807 5.126 4.320 -0.002 0.000 0.318 231 A C -0.218 177.348 177.584 -0.030 0.000 1.091 231 A CA -0.266 51.761 52.037 -0.016 0.000 0.763 231 A CB 1.240 20.238 19.000 -0.004 0.000 1.248 231 A HN 0.820 nan 8.150 nan 0.000 0.442 232 T N 1.977 116.497 114.554 -0.056 0.000 2.770 232 T HA 0.510 4.859 4.350 -0.002 0.000 0.297 232 T C -0.476 174.185 174.700 -0.065 0.000 0.997 232 T CA -0.170 61.892 62.100 -0.063 0.000 0.949 232 T CB 0.541 69.356 68.868 -0.088 0.000 0.941 232 T HN 0.446 nan 8.240 nan 0.000 0.457 233 V N 6.411 126.297 119.914 -0.046 0.000 2.513 233 V HA 0.408 4.526 4.120 -0.002 0.000 0.299 233 V C -2.299 173.775 176.094 -0.034 0.000 1.035 233 V CA -2.656 59.622 62.300 -0.037 0.000 0.889 233 V CB 1.717 33.529 31.823 -0.018 0.000 0.988 233 V HN 0.607 nan 8.190 nan 0.000 0.440 234 P HA 0.014 nan 4.420 nan 0.000 0.265 234 P C 0.914 178.202 177.300 -0.020 0.000 1.193 234 P CA 0.331 63.414 63.100 -0.029 0.000 0.765 234 P CB 0.758 32.443 31.700 -0.025 0.000 0.823 235 V N 3.501 123.402 119.914 -0.021 0.000 2.324 235 V HA -0.276 3.843 4.120 -0.002 0.000 0.250 235 V C 1.708 177.795 176.094 -0.012 0.000 1.060 235 V CA 2.641 64.931 62.300 -0.018 0.000 1.042 235 V CB -0.978 30.834 31.823 -0.019 0.000 0.650 235 V HN 0.654 nan 8.190 nan 0.000 0.450 236 N N -0.261 118.434 118.700 -0.009 0.000 2.521 236 N HA -0.100 4.639 4.740 -0.002 0.000 0.188 236 N C 1.277 176.787 175.510 0.001 0.000 1.146 236 N CA 1.197 54.245 53.050 -0.004 0.000 0.893 236 N CB -0.289 38.196 38.487 -0.003 0.000 0.975 236 N HN 0.702 nan 8.380 nan 0.000 0.451 237 E N -0.865 119.336 120.200 0.002 0.000 2.498 237 E HA 0.287 4.636 4.350 -0.002 0.000 0.203 237 E C 0.432 177.039 176.600 0.012 0.000 1.013 237 E CA 0.049 56.456 56.400 0.011 0.000 0.927 237 E CB 0.506 30.216 29.700 0.017 0.000 1.012 237 E HN 0.458 nan 8.360 nan 0.000 0.482 238 A N 1.009 123.831 122.820 0.003 0.000 2.470 238 A HA 0.040 4.359 4.320 -0.002 0.000 0.251 238 A C 1.963 179.545 177.584 -0.003 0.000 1.245 238 A CA 0.129 52.167 52.037 0.001 0.000 0.932 238 A CB -0.375 18.620 19.000 -0.009 0.000 1.037 238 A HN 0.212 nan 8.150 nan 0.000 0.522 239 T N -1.551 113.002 114.554 -0.001 0.000 2.915 239 T HA -0.142 4.206 4.350 -0.002 0.000 0.269 239 T C 1.756 176.456 174.700 0.000 0.000 1.071 239 T CA 1.884 63.983 62.100 -0.003 0.000 1.132 239 T CB -0.562 68.305 68.868 -0.002 0.000 0.878 239 T HN 0.606 nan 8.240 nan 0.000 0.479 240 S N 0.598 116.302 115.700 0.006 0.000 2.548 240 S HA 0.345 4.813 4.470 -0.002 0.000 0.215 240 S C 0.615 175.221 174.600 0.010 0.000 0.976 240 S CA -0.616 57.589 58.200 0.009 0.000 0.908 240 S CB -0.594 62.614 63.200 0.013 0.000 0.781 240 S HN 0.497 nan 8.310 nan 0.000 0.519 241 L N 2.292 123.519 121.223 0.008 0.000 2.397 241 L HA 0.434 4.773 4.340 -0.002 0.000 0.271 241 L C 0.138 177.007 176.870 -0.002 0.000 1.148 241 L CA -0.126 54.719 54.840 0.009 0.000 0.825 241 L CB 0.488 42.552 42.059 0.009 0.000 1.117 241 L HN 0.247 nan 8.230 nan 0.000 0.456 242 Q N 2.455 122.255 119.800 0.001 0.000 2.377 242 Q HA 0.208 4.547 4.340 -0.002 0.000 0.279 242 Q C -1.079 174.923 176.000 0.002 0.000 1.049 242 Q CA -0.787 55.013 55.803 -0.005 0.000 0.825 242 Q CB 2.452 31.190 28.738 0.000 0.000 1.401 242 Q HN 0.487 nan 8.270 nan 0.000 0.404 243 Q N 0.186 119.984 119.800 -0.004 0.000 2.349 243 Q HA 0.153 4.492 4.340 -0.002 0.000 0.287 243 Q C 0.593 176.607 176.000 0.024 0.000 1.044 243 Q CA 2.014 57.827 55.803 0.017 0.000 0.918 243 Q CB 0.262 29.018 28.738 0.029 0.000 1.242 243 Q HN 0.919 nan 8.270 nan 0.000 0.405 244 G N 3.027 111.846 108.800 0.031 0.000 2.195 244 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.246 244 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.246 244 G C -0.059 174.856 174.900 0.026 0.000 0.984 244 G CA 0.350 45.467 45.100 0.028 0.000 0.633 244 G HN 0.616 nan 8.290 nan 0.000 0.525 245 Q N 0.715 120.531 119.800 0.026 0.000 2.299 245 Q HA 0.396 4.735 4.340 -0.002 0.000 0.246 245 Q C -0.150 175.869 176.000 0.032 0.000 0.935 245 Q CA -0.452 55.367 55.803 0.026 0.000 0.887 245 Q CB 0.541 29.295 28.738 0.026 0.000 1.223 245 Q HN 0.332 nan 8.270 nan 0.000 0.439 246 N N 1.796 120.514 118.700 0.030 0.000 2.408 246 N HA 0.228 4.967 4.740 -0.002 0.000 0.257 246 N C -0.594 174.939 175.510 0.040 0.000 1.064 246 N CA 0.057 53.127 53.050 0.033 0.000 0.952 246 N CB 1.146 39.648 38.487 0.025 0.000 1.093 246 N HN 0.363 nan 8.380 nan 0.000 0.490 247 V N -0.305 119.640 119.914 0.052 0.000 3.156 247 V HA 0.697 4.816 4.120 -0.002 0.000 0.310 247 V C -0.143 176.001 176.094 0.082 0.000 1.234 247 V CA -0.711 61.630 62.300 0.068 0.000 1.065 247 V CB 1.999 33.868 31.823 0.078 0.000 1.088 247 V HN 0.412 nan 8.190 nan 0.000 0.451 248 T N 1.525 116.146 114.554 0.113 0.000 2.841 248 T HA 0.818 5.167 4.350 -0.002 0.000 0.285 248 T C -0.161 174.678 174.700 0.231 0.000 0.991 248 T CA 0.175 62.359 62.100 0.140 0.000 0.966 248 T CB 1.309 70.242 68.868 0.109 0.000 0.962 248 T HN 1.365 nan 8.240 nan 0.000 0.438 249 A N 3.303 126.258 122.820 0.225 0.000 2.310 249 A HA 0.839 5.157 4.320 -0.002 0.000 0.299 249 A C -0.923 176.870 177.584 0.350 0.000 1.147 249 A CA -0.547 51.645 52.037 0.258 0.000 0.818 249 A CB 0.181 19.332 19.000 0.251 0.000 1.096 249 A HN 0.917 nan 8.150 nan 0.000 0.495 250 Y N -0.868 119.581 120.300 0.248 0.000 2.597 250 Y HA 0.795 5.344 4.550 -0.002 0.000 0.340 250 Y C -1.077 175.013 175.900 0.316 0.000 1.097 250 Y CA -2.194 55.985 58.100 0.131 0.000 1.037 250 Y CB 1.019 39.496 38.460 0.029 0.000 1.305 250 Y HN 0.938 nan 8.280 nan 0.000 0.463 251 F N -0.739 119.315 119.950 0.173 0.000 2.719 251 F HA 0.562 5.088 4.527 -0.001 0.000 0.309 251 F C -1.417 174.444 175.800 0.102 0.000 1.138 251 F CA -1.474 56.578 58.000 0.087 0.000 0.943 251 F CB 0.877 39.910 39.000 0.055 0.000 1.304 251 F HN 0.468 nan 8.300 nan 0.000 0.445 252 N N 0.506 119.343 118.700 0.228 0.000 2.467 252 N HA 0.423 5.162 4.740 -0.002 0.000 0.262 252 N C 0.880 176.447 175.510 0.096 0.000 1.234 252 N CA 0.343 53.448 53.050 0.092 0.000 0.952 252 N CB 1.501 40.001 38.487 0.021 0.000 1.158 252 N HN 0.908 nan 8.380 nan 0.000 0.463 253 A N 0.637 123.494 122.820 0.060 0.000 1.933 253 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 253 A C 1.139 178.731 177.584 0.014 0.000 1.175 253 A CA 1.757 53.848 52.037 0.090 0.000 0.628 253 A CB -0.418 18.688 19.000 0.178 0.000 0.814 253 A HN 0.777 nan 8.150 nan 0.000 0.444 254 D N -0.884 119.486 120.400 -0.050 0.000 2.324 254 D HA 0.097 4.735 4.640 -0.002 0.000 0.235 254 D C 0.924 177.021 176.300 -0.338 0.000 1.095 254 D CA 0.806 54.714 54.000 -0.155 0.000 0.871 254 D CB -0.262 40.462 40.800 -0.126 0.000 0.906 254 D HN 0.213 nan 8.370 nan 0.000 0.522 255 S N -0.684 114.774 115.700 -0.402 0.000 2.524 255 S HA 0.161 4.630 4.470 -0.002 0.000 0.215 255 S C 0.551 174.798 174.600 -0.590 0.000 0.986 255 S CA -0.425 57.251 58.200 -0.875 0.000 0.911 255 S CB 0.771 63.466 63.200 -0.843 0.000 0.805 255 S HN 0.136 nan 8.310 nan 0.000 0.501 256 V N 2.384 122.137 119.914 -0.268 0.000 2.472 256 V HA 0.447 4.566 4.120 -0.002 0.000 0.290 256 V C -0.200 175.812 176.094 -0.137 0.000 1.037 256 V CA -0.652 61.546 62.300 -0.170 0.000 0.908 256 V CB 1.575 33.378 31.823 -0.033 0.000 0.985 256 V HN 0.257 nan 8.190 nan 0.000 0.454 257 I N 4.728 125.230 120.570 -0.114 0.000 2.437 257 I HA 0.451 4.619 4.170 -0.002 0.000 0.298 257 I C -0.404 175.673 176.117 -0.065 0.000 0.984 257 I CA -0.398 60.854 61.300 -0.081 0.000 1.214 257 I CB 1.739 39.703 38.000 -0.061 0.000 1.365 257 I HN 0.433 nan 8.210 nan 0.000 0.469 258 I N 5.265 125.802 120.570 -0.054 0.000 2.359 258 I HA 0.532 4.700 4.170 -0.002 0.000 0.294 258 I C 0.029 176.123 176.117 -0.039 0.000 0.987 258 I CA -0.244 61.030 61.300 -0.044 0.000 1.225 258 I CB 1.621 39.595 38.000 -0.043 0.000 1.366 258 I HN 0.574 nan 8.210 nan 0.000 0.466 259 A N 4.276 127.076 122.820 -0.033 0.000 2.365 259 A HA 0.751 5.070 4.320 -0.002 0.000 0.318 259 A C 0.040 177.614 177.584 -0.016 0.000 1.091 259 A CA -0.561 51.462 52.037 -0.023 0.000 0.763 259 A CB 1.199 20.188 19.000 -0.019 0.000 1.248 259 A HN 0.723 nan 8.150 nan 0.000 0.442 260 T N 0.000 114.549 114.554 -0.009 0.000 3.816 260 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 260 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 260 T CB 0.000 68.868 68.868 0.000 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658